3-(4H-1,2,4-triazol-4-yl)-1H-pyrazol-4-amine

• ChemBase ID: 28512
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: c1(n2cnnc2)c(c[nH]n1)N
• Canonical SMILES: Nc1c[nH]nc1n1cnnc1
• InChI: InChI=1S/C5H6N6/c6-4-1-7-10-5(4)11-2-8-9-3-11/h1-3H,6H2,(H,7,10)
• InChIKey: FIHCOWVDCJTGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)-1H-pyrazol-4-amine
• Synonyms: 3-(4H-1,2,4-Triazol-4-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD09972022
• PubChem SID: 160991819
• PubChem CID: 28307697

CALCULATED PROPERTIES

• Acid pKa: 18.99883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8162668
• LogD (pH = 7.4): -1.8158059
• Log P: -1.8158
• Molar Refractivity: 52.9239 cm^3
• Polarizability: 13.887651 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false